COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1 CL   UNL     1      -6.603  -0.948   0.525  1.00  0.00          Cl  
HETATM    2  C   UNL     1      -4.982  -0.370   0.290  1.00  0.00           C  
HETATM    3  C   UNL     1      -3.969  -1.266  -0.007  1.00  0.00           C  
HETATM    4  C   UNL     1      -2.677  -0.815  -0.195  1.00  0.00           C  
HETATM    5  C   UNL     1      -4.712   0.985   0.396  1.00  0.00           C  
HETATM    6  C   UNL     1      -3.428   1.444   0.209  1.00  0.00           C  
HETATM    7  C   UNL     1      -2.401   0.544  -0.085  1.00  0.00           C  
HETATM    8  C   UNL     1      -3.099   2.910   0.317  1.00  0.00           C  
HETATM    9  C   UNL     1      -1.692   3.077   0.889  1.00  0.00           C  
HETATM   10  C   UNL     1      -1.277   4.545   0.778  1.00  0.00           C  
HETATM   11  C   UNL     1      -1.698   2.668   2.364  1.00  0.00           C  
HETATM   12  N   UNL     1      -0.728   2.253   0.169  1.00  0.00           N  
HETATM   13  C   UNL     1      -1.031   1.070  -0.280  1.00  0.00           C  
HETATM   14  N   UNL     1      -0.085   0.314  -0.937  1.00  0.00           N  
HETATM   15  CA  UNL     1       1.269   0.839  -1.128  1.00  0.00           C  
HETATM   16  C   UNL     1       1.305   1.698  -2.365  1.00  0.00           C  
HETATM   17  OXT UNL     1       2.451   2.289  -2.740  1.00  0.00           O  
HETATM   18  O   UNL     1       0.303   1.856  -3.021  1.00  0.00           O  
HETATM   19  C   UNL     1       2.250  -0.324  -1.286  1.00  0.00           C  
HETATM   20  C   UNL     1       2.305  -1.113  -0.003  1.00  0.00           C  
HETATM   21  C   UNL     1       1.496  -2.143   0.241  1.00  0.00           C  
HETATM   22 BR   UNL     1       0.169  -2.786  -0.943  1.00  0.00          Br  
HETATM   23  S   UNL     1       1.847  -2.816   1.827  1.00  0.00           S  
HETATM   24  C   UNL     1       3.116  -1.627   2.089  1.00  0.00           C  
HETATM   25  C   UNL     1       3.210  -0.824   1.016  1.00  0.00           C  
HETATM   26  C   UNL     1       4.196   0.284   0.925  1.00  0.00           C  
HETATM   27  C   UNL     1       4.415   1.246   1.867  1.00  0.00           C  
HETATM   28  N   UNL     1       5.387   2.059   1.401  1.00  0.00           N  
HETATM   29  N   UNL     1       5.781   1.592   0.141  1.00  0.00           N  
HETATM   30  C   UNL     1       5.077   0.528  -0.145  1.00  0.00           C  
HETATM   31  H   UNL     1      -4.189  -2.320  -0.091  1.00  0.00           H  
HETATM   32  H   UNL     1      -1.886  -1.513  -0.426  1.00  0.00           H  
HETATM   33  H   UNL     1      -5.507   1.680   0.623  1.00  0.00           H  
HETATM   34  H   UNL     1      -3.145   3.366  -0.671  1.00  0.00           H  
HETATM   35  H   UNL     1      -3.819   3.396   0.976  1.00  0.00           H  
HETATM   36  H   UNL     1      -1.977   5.164   1.339  1.00  0.00           H  
HETATM   37  H   UNL     1      -0.273   4.671   1.185  1.00  0.00           H  
HETATM   38  H   UNL     1      -1.285   4.847  -0.270  1.00  0.00           H  
HETATM   39  H   UNL     1      -2.008   1.627   2.451  1.00  0.00           H  
HETATM   40  H   UNL     1      -0.697   2.786   2.777  1.00  0.00           H  
HETATM   41  H   UNL     1      -2.395   3.302   2.913  1.00  0.00           H  
HETATM   42  H   UNL     1      -0.316  -0.566  -1.274  1.00  0.00           H  
HETATM   43  HA  UNL     1       1.552   1.438  -0.262  1.00  0.00           H  
HETATM   44  HXT UNL     1       2.425   2.830  -3.540  1.00  0.00           H  
HETATM   45  H   UNL     1       1.917  -0.972  -2.097  1.00  0.00           H  
HETATM   46  H   UNL     1       3.242   0.065  -1.516  1.00  0.00           H  
HETATM   47  H   UNL     1       3.728  -1.555   2.976  1.00  0.00           H  
HETATM   48  H   UNL     1       3.904   1.340   2.813  1.00  0.00           H  
HETATM   49  H   UNL     1       5.750   2.833   1.859  1.00  0.00           H  
HETATM   50  H   UNL     1       5.152  -0.057  -1.050  1.00  0.00           H  
CONECT    1    2                                                      
CONECT    2    1    3    3    5                                       
CONECT    3    2    2    4   31                                       
CONECT    4    3    7    7   32                                       
CONECT    5    2    6    6   33                                       
CONECT    6    5    5    7    8                                       
CONECT    7    4    4    6   13                                       
CONECT    8    6    9   34   35                                       
CONECT    9    8   12   11   10                                       
CONECT   10    9   36   37   38                                       
CONECT   11    9   39   40   41                                       
CONECT   12   13   13    9                                            
CONECT   13    7   14   12   12                                       
CONECT   14   13   15   42                                            
CONECT   15   16   14   19   43                                       
CONECT   16   18   18   17   15                                       
CONECT   17   16   44                                                 
CONECT   18   16   16                                                 
CONECT   19   15   20   45   46                                       
CONECT   20   19   25   21   21                                       
CONECT   21   20   20   23   22                                       
CONECT   22   21                                                      
CONECT   23   24   21                                                 
CONECT   24   25   25   23   47                                       
CONECT   25   26   20   24   24                                       
CONECT   26   30   27   27   25                                       
CONECT   27   28   26   26   48                                       
CONECT   28   29   27   49                                            
CONECT   29   28   30   30                                            
CONECT   30   29   29   26   50                                       
CONECT   31    3                                                      
CONECT   32    4                                                      
CONECT   33    5                                                      
CONECT   34    8                                                      
CONECT   35    8                                                      
CONECT   36   10                                                      
CONECT   37   10                                                      
CONECT   38   10                                                      
CONECT   39   11                                                      
CONECT   40   11                                                      
CONECT   41   11                                                      
CONECT   42   14                                                      
CONECT   43   15                                                      
CONECT   44   17                                                      
CONECT   45   19                                                      
CONECT   46   19                                                      
CONECT   47   24                                                      
CONECT   48   27                                                      
CONECT   49   28                                                      
CONECT   50   30                                                      
MASTER        0    0    0    0    0    0    0    0   50    0   50    0
END
